[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate

C19H19F3N4O2 — CID 172543309

IUPAC[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1
InChIInChI=1S/C19H19F3N4O2/c1-23-18(27)28-15-9-14-10-25(13-6-4-12(5-7-13)19(20,21)22)16-3-2-8-24-17(16)26(14)11-15/h2-8,14-15H,9-11H2,1H3,(H,23,27)/t14-,15+/m1/s1
InChIKeyPYEGKRCZNDDSDE-CABCVRRESA-N
MW392.38 g/mol
LogP3.56
Rot. Bonds2

About [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate

[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate (PubChem CID 172543309) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
PubChem CID172543309
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1
InChIInChI=1S/C19H19F3N4O2/c1-23-18(27)28-15-9-14-10-25(13-6-4-12(5-7-13)19(20,21)22)16-3-2-8-24-17(16)26(14)11-15/h2-8,14-15H,9-11H2,1H3,(H,23,27)/t14-,15+/m1/s1
InChIKeyPYEGKRCZNDDSDE-CABCVRRESA-N
XLogP3.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate with MolForge

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Related Compounds

1-methyl-3-[(4R,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]urea
CID 172543072
N-[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]acetamide
CID 172543149
cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
CID 172543236
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]carbamate
CID 163235847
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-3-yl]methyl]acetamide
CID 172543136
(1R,4R)-N-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 11464570
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
(10S,12R)-4-methyl-8-[4-(trifluoromethyl)phenyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylic acid
CID 172543122
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
[2-oxo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-naphthyridin-3-yl] carbamate
CID 175464851

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate?
The IUPAC name of [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate (CID 172543309) is [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate.
What is the SMILES notation for [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate?
The canonical SMILES for [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate is CNC(=O)O[C@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1.
What is the InChIKey of [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate?
The InChIKey is PYEGKRCZNDDSDE-CABCVRRESA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-23-18(27)28-15-9-14-10-25(13-6-4-12(5-7-13)19(20,21)22)16-3-2-8-24-17(16)26(14)11-15/h2-8,14-15H,9-11H2,1H3,(H,23,27)/t14-,15+/m1/s1.
What are the key properties of [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate?
[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate has a molecular weight of 392.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate is sourced from PubChem (CID 172543309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).